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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010232.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9010232
loop_
_publ_author_name
'Dzikowski, T. J.'
'Groat, L. A.'
'Grew, E. S.'
_publ_section_title
;The geometric effects of VFe2+ for VMg substitution on the crystal structures
 of the grandidierite-ominelite series Sample: G2 Locality: Andrahomana,
 Madagascar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              863
_journal_page_last               872
_journal_paper_doi               10.2138/am.2007.2275
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'Andrahomana, Madagascar'
_chemical_formula_sum            'Al3 B Fe0.45 Mg0.55 O9 Si'
_chemical_name_mineral           Grandidierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.3403
_cell_length_b                   11.0332
_cell_formula_units_Z            4
_cell_length_c                   5.7655
_cell_volume                     657.766
_database_code_amcsd             0004353
_exptl_crystal_density_diffrn    3.053
_cod_original_formula_sum        '(Mg.55 Fe.45) Al3 B Si O9'
_cod_database_code               9010232
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg 0.09438 0.21894 0.25000 0.55000 0.00710
Fe 0.09438 0.21894 0.25000 0.45000 0.00710
Al1 0.00000 0.00000 0.00000 1.00000 0.00520
Al2 0.50000 0.00000 0.00000 1.00000 0.00550
Al3 0.22648 0.44810 0.25000 1.00000 0.00520
B 0.25120 0.00020 0.75000 1.00000 0.00720
Si 0.43423 0.26343 0.25000 1.00000 0.00530
O1 0.27630 0.28964 0.25000 1.00000 0.00870
O2 0.11820 0.02087 0.25000 1.00000 0.00610
O3 0.12100 -0.00373 0.75000 1.00000 0.00680
O4 0.47380 0.12070 0.25000 1.00000 0.00730
O5 0.54644 0.09836 0.75000 1.00000 0.00610
O6 -0.00717 0.17034 -0.02310 1.00000 0.00790
O7 0.18067 0.50109 -0.04540 1.00000 0.00820
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004353
